N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 680878
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(ncc(c1)C(=O)NCC1c2c(CCO1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-19-9-5-4-8-18(19)24-14-16(12-23-24)21(25)22-13-20-17-7-3-2-6-15(17)10-11-27-20/h2-9,12,14,20H,10-11,13H2,1H3,(H,22,25)
• InChIKey: IFMWUIQENVITPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.271038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7528574
• LogD (pH = 7.4): 2.752862
• Log P: 2.7528627
• 摩尔折射率: 103.4939 cm^3
• 极化性: 39.602695 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.77
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5